GENERAL INFO
| Title: | polyoxin_CONF56_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/467120 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C17H24N5O13 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C22 | 1.401139 |
| O1 | C19 | 1.427440 |
| O2 | C20 | 1.411710 |
| O2 | H42 | 0.962777 |
| O3 | H43 | 0.964592 |
| O3 | C21 | 1.399086 |
| O4 | C24 | 1.250915 |
| O5 | C24 | 1.242786 |
| O6 | C26 | 1.215198 |
| O7 | C27 | 1.239035 |
| O8 | H55 | 0.970077 |
| O8 | C29 | 1.418124 |
| O9 | C31 | 1.414259 |
| O9 | H56 | 0.965584 |
| O10 | C32 | 1.221276 |
| O11 | H57 | 0.963598 |
| O11 | C33 | 1.418382 |
| O12 | C34 | 1.420711 |
| O12 | C35 | 1.340905 |
| O13 | C35 | 1.219648 |
| N14 | C26 | 1.381493 |
| N14 | C22 | 1.447364 |
| N14 | C25 | 1.368751 |
| N15 | C27 | 1.326102 |
| N15 | C23 | 1.447814 |
| N15 | H41 | 1.010687 |
| N16 | H47 | 1.014463 |
| N16 | C32 | 1.379958 |
| N16 | C26 | 1.367174 |
| N17 | H50 | 1.010793 |
| N17 | C28 | 1.442699 |
| N17 | H49 | 1.011481 |
| N18 | H59 | 1.012053 |
| N18 | H58 | 1.013949 |
| N18 | C35 | 1.338179 |
| C19 | H36 | 1.093706 |
| C19 | C23 | 1.529622 |
| C19 | C20 | 1.545754 |
| C20 | H37 | 1.091008 |
| C20 | C21 | 1.535150 |
| C21 | H38 | 1.091320 |
| C21 | C22 | 1.531199 |
| C22 | H39 | 1.093571 |
| C23 | C24 | 1.547457 |
| C23 | H40 | 1.094547 |
| C25 | H44 | 1.081654 |
| C25 | C30 | 1.343224 |
| C27 | C28 | 1.530095 |
| C28 | H45 | 1.093428 |
| C28 | C29 | 1.547216 |
| C29 | H46 | 1.094405 |
| C29 | C31 | 1.547086 |
| C30 | C32 | 1.444340 |
| C30 | C33 | 1.496668 |
| C31 | H48 | 1.100491 |
| C31 | C34 | 1.523398 |
| C33 | H52 | 1.090226 |
| C33 | H51 | 1.094132 |
| C34 | H53 | 1.091301 |
| C34 | H54 | 1.093982 |
Solvation input
| CPCM Dielectric | -0.16078054Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1914.50526119 | Eh |
| Nuclear Repulsion | 4484.42620741 | Eh |
| Electronic Energy | -6398.93146861 | Eh |
| One Electron Energy | -11580.23955342 | Eh |
| Two Electron Energy | 5181.30808481 | Eh |
| Potential Energy | -3821.28488267 | Eh |
| Kinetic Energy | 1906.77962147 | Eh |
| Virial Ratio | 2.00405167 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.89763 | 10.20267 | -0.69496 |
| y | 0.40479 | 1.10864 | 1.51342 |
| z | -3.97411 | 4.42369 | 0.44958 |
| μ [Debye] | 4.38454 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1914.50526119 | Eh |
| Dispersion correction | -0.04581492 | Eh |
| Final Single Point Energy | -1914.55107611 | Eh |
| CPCM Dielectric | -0.16078054 | Eh |
| Nuclear Repulsion | 4484.42620741 | Eh |
Report data
This HTML file
